Title
Structural and vibrational properties of amorphous <tex>$GeO_{2}$</tex> from first-principles Structural and vibrational properties of amorphous <tex>$GeO_{2}$</tex> from first-principles
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
New York, N.Y. :American Institute of Physics ,
Subject
Physics
Source (journal)
Applied physics letters / American Institute of Physics. - New York, N.Y., 1962, currens
Volume/pages
98(2011) :20 , p. 202110,1-202110,3
ISSN
0003-6951
1077-3118
ISI
000290812100038
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers.
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